The electronic states of the dioxo-di-µ-oxo-dimolybdate(V) group

Abstract

A theoretical study of the dioxodi-µ-oxo-dimolybdate(V) group by the all valence-electron SCMO method is presented. In the calculations described here, one molybdenum atom is complexed to the tridentate ligand L-cysteine and the other to two hydroxy-groups and one water molecule. It is found that there is considerable Mo–Mo bonding which is principally of σ type and four electronic transitions, all involving the Mo–Mo bond, are calculated to occur in the region 18,000–40,000 cm^–1. These agree well with those found in the spectra of the di-µ-oxo-bis[oxo-(L-cysteinato)molybdate(V)] ion.